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<title>Programming in the Quantum Package — Quantum Package 2.0 documentation</title>
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<a href="../index.html" class="icon icon-home"> Quantum Package
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<div class="version">
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2.0
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<p class="caption"><span class="caption-text">Introduction</span></p>
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<li class="toctree-l1"><a class="reference internal" href="../intro/install.html">Installation</a></li>
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<li class="toctree-l1"><a class="reference internal" href="../intro/selected_ci.html">Selected Configuration Interaction</a></li>
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<p class="caption"><span class="caption-text">User's guide</span></p>
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<li class="toctree-l1"><a class="reference internal" href="../users_guide/qp_plugins.html">qp_plugins</a></li>
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<li class="toctree-l1"><a class="reference internal" href="../users_guide/index.html">Index of commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="../users_guide/index.html#index-of-programs">Index of programs</a></li>
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</ul>
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<p class="caption"><span class="caption-text">Programmer's guide</span></p>
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<ul class="current">
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<li class="toctree-l1 current"><a class="current reference internal" href="#">Programming in the <em>Quantum Package</em></a><ul>
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<li class="toctree-l2"><a class="reference internal" href="#architecture">Architecture</a></li>
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<p class="caption"><span class="caption-text">Appendix</span></p>
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<li class="toctree-l1"><a class="reference internal" href="../appendix/benchmarks.html">Benchmarks</a></li>
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<li class="toctree-l1"><a class="reference internal" href="../appendix/research.html">Some research made with the <em>Quantum Package</em></a></li>
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<li class="toctree-l1"><a class="reference internal" href="../appendix/license.html">License</a></li>
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<li class="toctree-l1"><a class="reference internal" href="../appendix/contributors.html">Contributors</a></li>
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<div class="section" id="programming-in-the-qp">
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<h1>Programming in the <em>Quantum Package</em><a class="headerlink" href="#programming-in-the-qp" title="Permalink to this headline">¶</a></h1>
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<p>To program in the <em>Quantum Package</em>, it is required that you are familiar with the <a class="reference external" href="http://irpf90.ups-tlse.fr">IRPF90</a>
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code generator. A GitBook can be found <a class="reference external" href="http://scemama.gitbooks.io/irpf90">here</a>,
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and programmers are encouraged to visit this manual.</p>
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<p><a class="reference external" href="http://irpf90.ups-tlse.fr">IRPF90</a> make programming very simple. The only information a programmer needs
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in order to write a new program is the name of the required <a class="reference external" href="http://irpf90.ups-tlse.fr">IRPF90</a> entities
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which may already exist in other modules. For example, writing a program which
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prints the Hartree-Fock energy is as simple as:</p>
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<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span>program print_hf_energy
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implicit none
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BEGIN_DOC
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! Program which prints the Hartree-Fock energy
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! to the standard output
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END_DOC
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print *, 'HF energy = ', HF_energy
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end
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</pre></div>
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</div>
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<p>The only required information was the existence of a provider for
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<strong class="command">hf_energy</strong>. A detailed list of all the providers, subroutines
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and functions of the <em>Quantum Package</em> can be found in the appendix of this manual.</p>
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<div class="section" id="architecture">
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<h2>Architecture<a class="headerlink" href="#architecture" title="Permalink to this headline">¶</a></h2>
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<p>As <a class="reference external" href="http://irpf90.ups-tlse.fr">IRPF90</a> is used, the programmer doesn’t have a full control of the sequence
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of instructions in the produced Fortran code. This explains why the input data
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is stored in a database rather than in sequential text files. Indeed, the
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programmer can’t know by advance in which order the files will be read, so a
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simple random access to persistent data is needed. The <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> library generator
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is a practical answer to this problem.</p>
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<p>The <em>Quantum Package</em> uses a collection of programs inter-operating together. Each of these
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programs is reading and/or modifying information in the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> database.
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This is done mostly using the command line or scripting.</p>
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<div class="admonition important">
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<p class="first admonition-title">Important</p>
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<p class="last">Each command modifies the state of the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> database, so running twice the
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same program on the same database may have different behaviors because of the
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state of the database. For reproducibility, users are encouraged to run scripts
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where a fresg new <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> database is created at the beginning of the
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script. This way of running the <em>Quantum Package</em> makes calculations reproducible.</p>
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</div>
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<p>The computational part <em>Quantum Package</em> is organized in <strong>modules</strong>. A module is a
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directory which contains multiple <a class="reference external" href="http://irpf90.ups-tlse.fr">IRPF90</a> files, a <code class="file docutils literal notranslate"><span class="pre">README.rst</span></code> and a <code class="file docutils literal notranslate"><span class="pre">NEED</span></code> file.</p>
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<p>The <code class="file docutils literal notranslate"><span class="pre">README.rst</span></code> file contains documentation about the module, that is
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automatically included in the documentation of the <em>Quantum Package</em>. The documentation is
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generated by the <a class="reference external" href="http://www.sphinx-doc.org">Sphinx documentation builder</a>,
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and it should be written using the <abbr title="ReStructured Text">RST</abbr> format.</p>
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<p>The <code class="file docutils literal notranslate"><span class="pre">NEED</span></code> file contains the list of the modules which are needed for the
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current module. When a module is needed, it means that all the <a class="reference external" href="http://irpf90.ups-tlse.fr">IRPF90</a> files
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it contains should be included in the current module. This is done
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automatically during the building process, by creating symbolic links in the
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current directory.</p>
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<p>To compile the program, the <a class="reference external" href="https://ninja-build.org/">Ninja</a> build system is used, and all the building
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process is fully automated such that the programmer will never have to modify a
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file by hand. Running <strong class="command">ninja</strong> inside a module will compile only the
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module, and running <strong class="command">ninja</strong> at the root of the <em>Quantum Package</em> will build all the
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modules, as well as the tools.</p>
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<img alt="http://craniointernational.com/wp-content/uploads/2018/01/work-in-progress.jpg" src="http://craniointernational.com/wp-content/uploads/2018/01/work-in-progress.jpg" />
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© Copyright 2018, A. Scemama, E. Giner
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